Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1cc(O)ccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -9.071 | 3.313 | 0.485 |
CCNC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.298 | 4.959 | 0.449 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1cc(O)ccc1Cl | -9.873 | -5.101 | 0.455 |
COc1ccc(C)c(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c1 | -8.387 | 9.07 | 0.474 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2ccccc2F)ccn1 | -8.421 | 2.476 | 0.451 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1C | -8.035 | 11.698 | 0.464 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cccc(Cl)c1F | -8.924 | 14.77 | 0.465 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(F)cc3F)ccn2)C1 | -8.445 | 7.013 | 0.45 |
CN(C)c1nccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.348 | 4.817 | 0.485 |
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.735 | 6.401 | 0.462 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cccc(F)c1F | -8.407 | 1.028 | 0.458 |
Cc1nc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)cc(N(C)C)n1 | -8.609 | 2.291 | 0.502 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)c(F)cn1 | -9.754 | -10.92 | 0.46 |
CN(C)c1nccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n1 | -8.758 | -4.759 | 0.487 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccccn2)c(F)cn1 | -8.408 | 9.233 | 0.472 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(F)c3C)ccn2)c1 | -8.396 | 13.977 | 0.461 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCOC2)c1 | -8.667 | 10.187 | 0.467 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)n1 | -10.248 | 0.544 | 0.489 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c(C)c1 | -8.975 | 12.423 | 0.473 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -8.777 | -0.947 | 0.476 |
COC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)ccn1 | -8.099 | 7.32 | 0.483 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cc(C)ccn2)c1 | -8.313 | 17.502 | 0.481 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CC(O)C3)ncc2F)c(Cl)c1 | -9.729 | 5.236 | 0.496 |
CNC(=O)c1cccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1 | -8.676 | -8.669 | 0.494 |
Nc1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3N)c(F)cn2)n1 | -8.894 | 20.163 | 0.47 |
O=C(Nc1ccnc(Nc2cnccn2)c1)c1ccc(F)cc1F | -8.137 | 12.196 | 0.441 |
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F | -8.2 | 17.521 | 0.461 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.471 | 3.663 | 0.467 |
CNc1nc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)cc(C(C)C)n1 | -9.47 | -3.974 | 0.517 |
CCn1cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)cn1 | -8.733 | 3.962 | 0.476 |
Cc1c(N)cccc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.572 | 12.05 | 0.458 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.608 | 12.779 | 0.471 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(CO)cn3)c2)c1 | -8.404 | 4.994 | 0.489 |
Cc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.492 | 5.205 | 0.447 |
Cc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -9.305 | 5.826 | 0.451 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1c(F)ccc(F)c1Cl | -8.097 | -5.943 | 0.461 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1F | -8.903 | 12.996 | 0.462 |
CC(C)C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -8.785 | 4.965 | 0.447 |
COc1ccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc1 | -8.272 | 5.552 | 0.473 |
O=C(Nc1cc(NC(=O)c2cc(O)ccc2F)ccn1)NC1CCC1 | -9.115 | 0.541 | 0.461 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccc4ccccc4n3)c2)c1 | -8.552 | 7.806 | 0.5 |
Cc1cncc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -8.827 | 6.84 | 0.471 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1ccc(F)cc1F | -8.092 | 6.651 | 0.444 |
Cc1cnc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc1 | -8.029 | 19.77 | 0.462 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2ccn(C)n2)c1 | -8.038 | 12.834 | 0.469 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccccc1 | -8.591 | 8.746 | 0.449 |
Nc1cc(Cl)c(C(=O)Nc2cc(Nc3ccncc3)ncc2F)c(Cl)c1 | -9.196 | -1.123 | 0.468 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(C)n3)c2)c(Cl)c1 | -8.254 | 8.159 | 0.482 |
Nc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.275 | 10.931 | 0.449 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1cc(Cl)ccc1F | -8.406 | 5.437 | 0.436 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cccc(=O)[nH]2)c1 | -8.272 | 5.248 | 0.471 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cccc(C(N)=O)n3)c2)c(Cl)c1 | -10.159 | 10.827 | 0.486 |
Nc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.521 | 2.359 | 0.465 |
Nc1cccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)n1 | -9.09 | -1 | 0.455 |
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1cc(O)ccc1F | -9.08 | 3.989 | 0.451 |
O=C(Nc1ccnc(Nc2nncs2)c1)c1cc(O)ccc1Cl | -8.594 | -8.272 | 0.447 |
Nc1cc(Cl)c(C(=O)Nc2cc(Nc3ccc(CO)cn3)ncc2F)c(Cl)c1 | -9.68 | 4.165 | 0.492 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cc(O)ccc3Cl)c(F)cn2)C1 | -9.808 | -10.053 | 0.463 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCC3)c2)c1 | -8.273 | 6.51 | 0.468 |
O=C(COCc1ccccc1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.473 | -9.026 | 0.507 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1 | -8.911 | 4.411 | 0.44 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1 | -8.016 | 5.663 | 0.444 |
COc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2CNC(C)=O)ncc1F | -9.127 | -3.005 | 0.518 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cnccn3)c2)c(Cl)c1 | -8.051 | 13.985 | 0.468 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1c(Cl)cc(CO)cc1Cl | -9.119 | 7.241 | 0.469 |
Cc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.175 | 1.823 | 0.448 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.875 | 11.845 | 0.467 |
O=C(Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1)NC1CC1 | -8.576 | 4.199 | 0.45 |
CCn1cc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)ccn2)cn1 | -8.538 | 9.67 | 0.479 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(C(N)=O)n3)c2)c(Cl)c1 | -9.703 | 6.609 | 0.496 |
Nc1cccc(F)c1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.865 | 11.764 | 0.468 |
N#Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc1 | -8.586 | -4.577 | 0.468 |
CNC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1 | -8.803 | -3.235 | 0.443 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c1F | -8.443 | 7.194 | 0.463 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(Cl)c1 | -10.114 | -5.55 | 0.458 |
Nc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.917 | 5.003 | 0.449 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cc(C(C)C)nc(N)n2)c1 | -8.335 | 2.563 | 0.504 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cncc(CO)n3)c2)c(Cl)c1 | -8.845 | 12.843 | 0.488 |
CC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1 | -9.078 | 2.858 | 0.442 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.548 | 12.99 | 0.46 |
COc1cccc(Cl)c1C(=O)Nc1cc(Nc2cccc(N)n2)ncc1F | -8.784 | 2.709 | 0.479 |
Cc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cncc(CO)n3)c2)c1 | -8.801 | 7.604 | 0.482 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)c1 | -8.779 | 4.541 | 0.48 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.838 | 9.972 | 0.479 |
CC(C)NC(=O)Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1 | -8.896 | -1.173 | 0.464 |
Nc1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)n1 | -8.633 | 5.87 | 0.457 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(C)cn3)c2)c(Cl)c1 | -8.191 | 6.343 | 0.496 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(C)c1 | -9.106 | 10.608 | 0.459 |
COc1cc(Cl)c(C(=O)Nc2cc(Nc3cccc(N)n3)ncc2F)c(Cl)c1 | -9.23 | 6.073 | 0.497 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -9.295 | -6.619 | 0.467 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2N)ccn1 | -8.134 | 12.529 | 0.462 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CF)c2)c(Cl)c1 | -8.497 | 2.335 | 0.467 |
Cc1ccc(Cl)c(C(=O)Nc2cc(Nc3cnccn3)ncc2F)c1 | -8.75 | 0.297 | 0.461 |
COc1ccnc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)c1 | -8.531 | 4.488 | 0.463 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CO)c1 | -8.336 | 4.588 | 0.455 |
Nc1cccc(Cl)c1C(=O)Nc1cc(Nc2cnccn2)ncc1F | -8.677 | 1.208 | 0.452 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -9.098 | 11.681 | 0.505 |
CC(C)C(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1 | -8.454 | 9.988 | 0.45 |
COc1ccnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)c1 | -8.619 | 8.469 | 0.474 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.138 | 13.593 | 0.469 |